People

David
Williams-Young
Alumni, Graduate Student
Currently: Postdoc at Lawrence Berkeley National Laboratory

David Williams-Young portrait
[email protected]


Education


Awards

  • 2017
    Chemical Computing Group Research Excellence AwardAmerican Chemical Society
  • 2017
    Software FellowshipMolSSI
  • 2013
    Excellence in Chemistry Graduate FellowshipUniversity of Washington
  • 2013
    Early Bird Research AssistantshipUniversity of Washington
  • 2013
    Provost ScholarIndiana University of Pennsylvania
  • 2012
    Undergraduate Research Award for Best Computational Science PosterIndiana University of Pennsylvania


Publications

  1. A Perspective on Sustainable Computational Chemistry Software Development and Integration
    Rosa Di Felice, Maricris L. Mayes, Ryan M. Richard, David B. Williams-Young, Garnet Kin-Lic Chan, Wibe A. de Jong, Niranjan Govind, Martin Head-Gordon, Matthew R. Hermes, Karol Kowalski, Xiaosong Li, Hans Lischka, Karl T. Mueller, Erdal Mutlu, Anders M. N. Niklasson, Mark R. Pederson, Bo Peng, Ron Shepard, Edward F. Valeev, Mark van Schilfgaarde, Bess Vlaisavljevich, Theresa L. Windus, Sotiris S. Xantheas, Xing Zhang, and Paul M. Zimmerman
    Journal of Chemical Theory and Computation2023, 19,20, 7056-7076
  2. The Chronus Quantum (ChronusQ) Software Package
    Williams-Young, David B and Petrone, Alessio and Sun, Shichao and Stetina, Torin F and Lestrange, Patrick and Hoyer, Chad E and Nascimento, Daniel R and Koulias, Lauren and Wildman, Andrew and Kasper, Joseph and Goings, Joshua J. and Ding, Feizhi and DePrince III, A. Eugene and Valeev, Edward F. and Li, Xiaosong
    WIREs Comput. Mol. Sci2020, 10, e1436
  3. Simulating Magnetic Circular Dichroism Spectra with Real-Time Time-Dependent Density Functional Theory in Gauge Including Atomic Orbitals
    S. Sun, R. Beck, D. B. Williams-Young, X. Li
    J. Chem. Theory Comput.2019, 15, 6824-6831
  4. On the Efficacy and High-Performance Implementation of Quaternion Matrix Multiplication
    Williams-Young, David B and Li, Xiaosong
    arXiv.org2019, arXiv:1903.05575
  5. Generalized Hartree-Fock with a Non-perturbative Treatment of Strong Magnetic Fields: Application to Molecular Spin Phase Transitions
    S. Sun, D. B. Williams-Young, T. F. Stetina, X. Li
    J. Chem. Theory Comput.2019, 15, 348-356
  6. An Ab Initio Linear Response Method for Computing Magnetic Circular Dichroism Spectra with Non-Perturbative Treatment of Magnetic Field
    S. Sun, D. B. Williams-Young, X. Li
    J. Chem. Theory Comput.2019, 15, 3162–3169
  7. Embedding Non-Collinear Two-Component Electronic Structure in a Collinear Quantum Environment
    C. Hoyer, D. B. Williams-Young, C. Huang, X. Li
    J. Chem. Phys.2019, 150, 174114
  8. Modeling Magneto-Photoabsorption Using Time-Dependent Complex Generalized Hartree-Fock
    T. F. Stetina, S. Sun, D. B. Williams-Young, X. Li
    ChemPhotoChem2019, 3, 1-9
  9. Relativistic Real-Time Time-Dependent Equation-of-Motion Coupled-Cluster
    L. Koulias, D. B. Williams-Young, D. Nascimento, A. E. DePrince, X. Li
    J. Chem. Theory Comput.2019, 15, 6617-6624
  10. An Efficient Implementation of Two-Component Relativistic Density Functional Theory with Torque-Free Auxiliary Variables
    A. Petrone, D. B. Williams-Young, S. Sun, T. F. Stetina, X. Li
    Eur. Phys. J. B2018, 91, 169
  11. A Well-Tempered Hybrid Method for Solving Challenging TDDFT Systems
    J. M. Kasper, D. B. Williams-Young, E. Vecharynski, C. Yang, X. Li
    J. Chem. Theory Comput.2018, 14, 2034–2041
  12. An Efficient Implementation of Variation After Projection Generalized Hartree-Fock
    P. Lestrange, D. B. Williams-Young, C. Jimenez-Hoyos, X. Li
    J. Chem. Theory Comput.2018, 14, 588−596
  13. A Model Order Reduction Algorithm for Estimating the Absorption Spectrum
    R. Van Beeumen, D. B. Williams-Young, J. M. Kasper, C. Yang, E. G. Ng, X. Li
    J. Chem. Theory Comput.2017, 13, 4950–4961
  14. Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: the VPT2-TDDFT Route
    F. Egidi, D. B. Williams-Young, A. Baiardi, J. Bloino, G. Scalmani, M. J. Frisch, X. Li, V. Barone
    J. Chem. Theory Comput.2017, 13, 2789–2803
  15. Ab Initio Excited State Transient Raman Analysis
    A. Petrone, D. B. Williams-Young, D. B. Lingerfelt, X. Li
    J. Phys. Chem. A2017, 121, 3958–3965
  16. Ab Initio Transient Vibrational Spectral Analysis
    A. Petrone, D. B. Lingerfelt, D. B. Williams-Young, X. Li
    J. Phys. Chem. Lett.2016, 7, 4501
  17. Relativistic Two-Component Particle-Particle Tamm-Dancoff Approximation
    D. Williams-Young, F. Egidi, X. Li
    J. Chem. Theory Comput.2016, 12, 5379
  18. Accelerating Real-Time Time-Dependent Density Functional Theory with a Non-Recursive Chebyshev Expansion of the Quantum Propagator
    D. Williams-Young, J. J. Goings, X. Li
    J. Chem. Theory Comput.2016, 12, 5333
  19. Direct Ab Initio (Meta-)Surface-Hopping Dynamics
    D. B. Lingerfelt, D. B. Williams-Young, A. Petrone, X. Li
    J. Chem. Theory Comput.2016, 12, 935–945